N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase编号: 406158
• 分子式: C13H14N4O3S
• 平均质量: 306.34026
• 单一同位素质量: 306.07866133
• SMILES: n1[nH]c(cn1)SCCNC(=O)C1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)NCCSc1cnn[nH]1
• InChI: InChI=1S/C13H14N4O3S/c18-13(14-5-6-21-12-7-15-17-16-12)11-8-19-9-3-1-2-4-10(9)20-11/h1-4,7,11H,5-6,8H2,(H,14,18)(H,15,16,17)
• InChIKey: HTAGCISHMJHCGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC传统名: N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• 别名: N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.5638766
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.77225935
• LogD (pH = 7.4): 0.5563466
• Log P: 0.7759031
• 摩尔折射率: 77.913 cm^3
• 极化性: 30.024527 Å^3
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.07
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 5